67G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F12 | C11 | sing | 1.40Å | 1.25Å | |
| C16 | C17 | sing | 1.53Å | 1.45Å | |
| C16 | C15 | sing | 1.53Å | 1.46Å | |
| C17 | C18 | sing | 1.47Å | 1.46Å | |
| C17 | C15 | sing | 1.53Å | 1.49Å | |
| F14 | C11 | sing | 1.40Å | 1.26Å | |
| O7 | C6 | doub | 1.22Å | 1.20Å | |
| C11 | C9 | sing | 1.51Å | 1.50Å | |
| C11 | F13 | sing | 1.40Å | 1.26Å | |
| C18 | N19 | trip | 1.14Å | 1.13Å | |
| C15 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.32Å | 1.32Å | |
| C8 | N5 | sing | 1.37Å | 1.38Å | |
| C6 | N5 | sing | 1.37Å | 1.47Å | |
| C6 | C1 | sing | 1.40Å | 1.44Å | |
| C9 | S10 | sing | 1.77Å | 1.66Å | |
| N5 | C4 | sing | 1.36Å | 1.38Å | |
| C1 | C2 | doub | 1.38Å | 1.36Å | |
| S10 | C4 | sing | 1.77Å | 1.70Å | |
| C4 | N3 | doub | 1.32Å | 1.30Å | |
| CL3 | C22 | sing | 1.74Å | 1.70Å | |
| C2 | N3 | sing | 1.33Å | 1.40Å | |
| C2 | C20 | sing | 1.51Å | 1.50Å | |
| C20 | N21 | sing | 1.47Å | 1.44Å | |
| C22 | N21 | sing | 1.35Å | 1.33Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.34Å | Aromatic |
| N21 | N25 | sing | 1.40Å | 1.34Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
| N25 | C24 | doub | 1.31Å | 1.32Å | Aromatic |
| C24 | C26 | sing | 1.51Å | 1.43Å | |
| C26 | F27 | sing | 1.40Å | 1.24Å | |
| C26 | F29 | sing | 1.40Å | 1.24Å | |
| C26 | F28 | sing | 1.40Å | 1.26Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F12 | C11 | F14 | 105.7° | 109.5° |
| F12 | C11 | C9 | 110.1° | 109.5° |
| F12 | C11 | F13 | 106.9° | 109.5° |
| C17 | C16 | C15 | 61.3° | 60.0° |
| C16 | C17 | C18 | 155.1° | 117.5° |
| C16 | C17 | C15 | 59.5° | 60.0° |
| C17 | C16 | H4 | 119.8° | 117.5° |
| C17 | C16 | H5 | 119.8° | 117.5° |
| C16 | C17 | H6 | 102.4° | 117.5° |
| C16 | C15 | C17 | 59.2° | 60.0° |
| C16 | C15 | C8 | 122.9° | 117.5° |
| C16 | C15 | H3 | 113.6° | 117.5° |
| C15 | C16 | H4 | 119.8° | 117.5° |
| C15 | C16 | H5 | 119.8° | 117.5° |
| C18 | C17 | C15 | 118.0° | 117.5° |
| C17 | C18 | N19 | 177.3° | 180.0° |
| C18 | C17 | H6 | 102.3° | 115.5° |
| C17 | C15 | C8 | 125.2° | 117.5° |
| C17 | C15 | H3 | 113.1° | 117.5° |
| C15 | C17 | H6 | 102.1° | 117.6° |
| F14 | C11 | C9 | 111.4° | 109.4° |
| F14 | C11 | F13 | 107.8° | 109.5° |
| O7 | C6 | N5 | 119.4° | 120.1° |
| O7 | C6 | C1 | 123.7° | 120.1° |
| C9 | C11 | F13 | 114.5° | 109.4° |
| C11 | C9 | C8 | 124.9° | 127.3° |
| C11 | C9 | S10 | 120.1° | 127.2° |
| C15 | C8 | C9 | 119.0° | 120.5° |
| C15 | C8 | N5 | 125.5° | 120.5° |
| C8 | C15 | H3 | 112.8° | 115.5° |
| C9 | C8 | N5 | 112.7° | 119.0° |
| C8 | C9 | S10 | 114.5° | 105.5° |
| C8 | N5 | C6 | 130.3° | 127.0° |
| C8 | N5 | C4 | 110.3° | 115.4° |
| N5 | C6 | C1 | 116.5° | 119.7° |
| C6 | N5 | C4 | 119.3° | 117.6° |
| C6 | C1 | C2 | 118.1° | 119.4° |
| C6 | C1 | H2 | 120.9° | 120.3° |
| C9 | S10 | C4 | 89.8° | 94.3° |
| N5 | C4 | S10 | 112.2° | 105.8° |
| N5 | C4 | N3 | 123.2° | 122.7° |
| C1 | C2 | N3 | 123.4° | 119.1° |
| C1 | C2 | C20 | 124.9° | 120.4° |
| C2 | C1 | H2 | 120.9° | 120.4° |
| S10 | C4 | N3 | 124.6° | 131.5° |
| C4 | N3 | C2 | 119.3° | 121.5° |
| CL3 | C22 | N21 | 120.6° | 126.2° |
| CL3 | C22 | C23 | 131.9° | 126.1° |
| N3 | C2 | C20 | 111.7° | 120.5° |
| C2 | C20 | N21 | 110.5° | 109.5° |
| C2 | C20 | H7 | 109.2° | 109.5° |
| C2 | C20 | H8 | 109.2° | 109.5° |
| C20 | N21 | C22 | 127.5° | 126.0° |
| C20 | N21 | N25 | 120.0° | 126.0° |
| N21 | C20 | H7 | 109.2° | 109.5° |
| N21 | C20 | H8 | 109.2° | 109.5° |
| N21 | C22 | C23 | 107.5° | 107.7° |
| C22 | N21 | N25 | 112.5° | 108.0° |
| C22 | C23 | C24 | 104.6° | 107.9° |
| C22 | C23 | H9 | 127.7° | 126.0° |
| N21 | N25 | C24 | 103.3° | 108.3° |
| C23 | C24 | N25 | 112.1° | 108.2° |
| C23 | C24 | C26 | 128.0° | 125.9° |
| C24 | C23 | H9 | 127.7° | 126.0° |
| N25 | C24 | C26 | 119.9° | 125.9° |
| C24 | C26 | F27 | 111.2° | 109.4° |
| C24 | C26 | F29 | 112.7° | 109.5° |
| C24 | C26 | F28 | 113.2° | 109.5° |
| F27 | C26 | F29 | 107.8° | 109.5° |
| F27 | C26 | F28 | 106.6° | 109.5° |
| F29 | C26 | F28 | 104.8° | 109.5° |
| H4 | C16 | H5 | 109.5° | 115.5° |
| H7 | C20 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F12 | C11 | F14 | C9 | 119.5° | 120.0° |
| F12 | C11 | F14 | F13 | 114.0° | 120.0° |
| F12 | C11 | C9 | F13 | 120.4° | 120.0° |
| F12 | C11 | C9 | C8 | 33.7° | 127.7° |
| F12 | C11 | C9 | S10 | 138.2° | 52.3° |
| C17 | C16 | C15 | H4 | 109.8° | 107.5° |
| C17 | C16 | C15 | H5 | 109.8° | 107.5° |
| C16 | C17 | C18 | C15 | 77.4° | 68.6° |
| C16 | C17 | C18 | H6 | 171.5° | 145.7° |
| C16 | C17 | C15 | H6 | 97.3° | 107.5° |
| C16 | C17 | C18 | N19 | 150.4° | 115.3° |
| C17 | C16 | C15 | C8 | 114.4° | 107.5° |
| C17 | C16 | C15 | H3 | 103.8° | 107.5° |
| C17 | C16 | H4 | H5 | 144.0° | 145.6° |
| C16 | C15 | C8 | H3 | 142.1° | 145.7° |
| C16 | C15 | C8 | C9 | 79.5° | 125.6° |
| C16 | C15 | C8 | N5 | 121.1° | 54.5° |
| C15 | C16 | H4 | H5 | 144.0° | 145.7° |
| C18 | C17 | C15 | H6 | 111.2° | 145.1° |
| C18 | C17 | C15 | C8 | 97.9° | 145.0° |
| C18 | C17 | C15 | H3 | 46.9° | 0.1° |
| C18 | C17 | C16 | H4 | 158.7° | 0.1° |
| C18 | C17 | C16 | H5 | 18.3° | 145.0° |
| C15 | C17 | C18 | N19 | 73.0° | 176.1° |
| C17 | C15 | C8 | H3 | 144.9° | 145.6° |
| C17 | C15 | C8 | C9 | 152.6° | 56.9° |
| C17 | C15 | C8 | N5 | 48.0° | 123.2° |
| F14 | C11 | C9 | F13 | 122.7° | 120.0° |
| F14 | C11 | C9 | C8 | 150.6° | 112.3° |
| F14 | C11 | C9 | S10 | 21.3° | 67.7° |
| O7 | C6 | N5 | C8 | 6.6° | 0.0° |
| O7 | C6 | N5 | C1 | 173.3° | 180.0° |
| O7 | C6 | N5 | C4 | 169.1° | 180.0° |
| O7 | C6 | C1 | C2 | 171.6° | 180.0° |
| O7 | C6 | C1 | H2 | 8.4° | 0.0° |
| C11 | C9 | C8 | C15 | 32.8° | 0.0° |
| C11 | C9 | C8 | S10 | 172.3° | 179.9° |
| C11 | C9 | C8 | N5 | 165.3° | 180.0° |
| C11 | C9 | S10 | C4 | 169.2° | 179.9° |
| F13 | C11 | C9 | C8 | 86.7° | 7.7° |
| F13 | C11 | C9 | S10 | 101.4° | 172.3° |
| N19 | C18 | C17 | H6 | 38.0° | 30.4° |
| C15 | C8 | C9 | N5 | 161.9° | 179.9° |
| C15 | C8 | N5 | C6 | 31.0° | 0.2° |
| C15 | C8 | C9 | S10 | 154.8° | 180.0° |
| C15 | C8 | N5 | C4 | 153.0° | 179.8° |
| C8 | C15 | C16 | H4 | 4.6° | 145.0° |
| C8 | C15 | C16 | H5 | 135.8° | 0.0° |
| C8 | C15 | C17 | H6 | 13.3° | 0.0° |
| C9 | C8 | N5 | C6 | 168.5° | 179.9° |
| C9 | C8 | N5 | C4 | 7.5° | 0.1° |
| C8 | C9 | S10 | C4 | 3.5° | 0.2° |
| C9 | C8 | C15 | H3 | 62.5° | 88.7° |
| C8 | N5 | C6 | C4 | 175.7° | 180.0° |
| C8 | N5 | C6 | C1 | 180.0° | 180.0° |
| N5 | C8 | C9 | S10 | 7.1° | 0.1° |
| C8 | N5 | C4 | S10 | 4.9° | 0.2° |
| C8 | N5 | C4 | N3 | 178.7° | 179.9° |
| N5 | C8 | C15 | H3 | 96.9° | 91.2° |
| N5 | C6 | C1 | C2 | 1.4° | 0.0° |
| C6 | N5 | C4 | S10 | 171.6° | 179.8° |
| C6 | N5 | C4 | N3 | 4.7° | 0.1° |
| N5 | C6 | C1 | H2 | 178.6° | 180.0° |
| C1 | C6 | N5 | C4 | 4.2° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | N3 | 1.3° | 0.0° |
| C6 | C1 | C2 | C20 | 178.4° | 179.9° |
| C9 | S10 | C4 | N5 | 1.0° | 0.2° |
| C9 | S10 | C4 | N3 | 177.3° | 179.9° |
| N5 | C4 | S10 | N3 | 176.3° | 179.8° |
| N5 | C4 | N3 | C2 | 2.1° | 0.1° |
| C1 | C2 | N3 | C4 | 1.1° | 0.1° |
| C1 | C2 | N3 | C20 | 179.7° | 179.9° |
| C1 | C2 | C20 | N21 | 42.1° | 95.0° |
| C1 | C2 | C20 | H7 | 78.1° | 145.0° |
| C1 | C2 | C20 | H8 | 162.3° | 25.0° |
| S10 | C4 | N3 | C2 | 173.8° | 179.7° |
| C4 | N3 | C2 | C20 | 178.6° | 180.0° |
| CL3 | C22 | N21 | C20 | 3.2° | 0.0° |
| CL3 | C22 | N21 | C23 | 179.6° | 180.0° |
| CL3 | C22 | N21 | N25 | 179.1° | 179.7° |
| CL3 | C22 | C23 | C24 | 179.5° | 180.0° |
| CL3 | C22 | C23 | H9 | 0.5° | 0.0° |
| N3 | C2 | C20 | N21 | 137.6° | 84.9° |
| N3 | C2 | C1 | H2 | 178.8° | 180.0° |
| N3 | C2 | C20 | H7 | 102.2° | 35.1° |
| N3 | C2 | C20 | H8 | 17.4° | 155.0° |
| C2 | C20 | N21 | H7 | 120.2° | 120.0° |
| C2 | C20 | N21 | H8 | 120.2° | 120.0° |
| C2 | C20 | N21 | C22 | 114.0° | 89.7° |
| C2 | C20 | N21 | N25 | 68.5° | 89.9° |
| C20 | C2 | C1 | H2 | 1.6° | 0.0° |
| C2 | C20 | H7 | H8 | 119.5° | 120.0° |
| C20 | N21 | C22 | N25 | 177.7° | 179.7° |
| C20 | N21 | C22 | C23 | 177.2° | 180.0° |
| C20 | N21 | N25 | C24 | 177.1° | 179.8° |
| N21 | C20 | H7 | H8 | 119.5° | 120.0° |
| N21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | N21 | N25 | C24 | 0.7° | 0.4° |
| C22 | N21 | C20 | H7 | 6.2° | 150.2° |
| C22 | N21 | C20 | H8 | 125.9° | 30.3° |
| N21 | C22 | C23 | H9 | 179.9° | 180.0° |
| C23 | C22 | N21 | N25 | 0.5° | 0.2° |
| C22 | C23 | C24 | H9 | 180.0° | 180.0° |
| C22 | C23 | C24 | N25 | 0.4° | 0.3° |
| C22 | C23 | C24 | C26 | 178.3° | 180.0° |
| N21 | N25 | C24 | C23 | 0.7° | 0.4° |
| N21 | N25 | C24 | C26 | 178.2° | 179.8° |
| N25 | N21 | C20 | H7 | 171.3° | 30.1° |
| N25 | N21 | C20 | H8 | 51.7° | 150.0° |
| C23 | C24 | N25 | C26 | 178.8° | 179.7° |
| C23 | C24 | C26 | F27 | 18.0° | 90.0° |
| C23 | C24 | C26 | F29 | 139.2° | 30.0° |
| C23 | C24 | C26 | F28 | 102.1° | 150.0° |
| N25 | C24 | C26 | F27 | 163.4° | 89.7° |
| N25 | C24 | C26 | F29 | 42.2° | 150.3° |
| N25 | C24 | C26 | F28 | 76.5° | 30.3° |
| N25 | C24 | C23 | H9 | 179.6° | 179.7° |
| C24 | C26 | F27 | F29 | 124.0° | 120.0° |
| C24 | C26 | F27 | F28 | 123.9° | 120.0° |
| C24 | C26 | F29 | F28 | 123.5° | 120.0° |
| C26 | C24 | C23 | H9 | 1.7° | 0.0° |
| F27 | C26 | F29 | F28 | 113.3° | 120.0° |
| H3 | C15 | C16 | H4 | 146.4° | 0.0° |
| H3 | C15 | C16 | H5 | 6.0° | 145.0° |
| H3 | C15 | C17 | H6 | 158.1° | 145.0° |
| H4 | C16 | C17 | H6 | 12.9° | 144.9° |
| H5 | C16 | C17 | H6 | 153.3° | 0.0° |
